3 years ago

High Stability and Reactivity of Single-Metal Atom Catalysts Supported on Yttria-Stabilized Zirconia: The Role of the Surface Oxygen Vacancy

High Stability and Reactivity of Single-Metal Atom
Catalysts Supported on Yttria-Stabilized Zirconia: The Role of the
Surface Oxygen Vacancy
Zongxian Yang, Jianjun Mao, Xilin Zhang, Yanxing Zhang, Shan Dong
Structural stability and catalytic reactivity of single noble metals (NMs) (NM = Pd, Pt, Rh and Ir) supported on yttrium-stabilized zirconia (YSZ) are systematically investigated using ab initio density functional theory calculations with the particular focus on the influence of the surface oxygen vacancy (Ov). Compared with the bare YSZ(111) system, adsorption of NM atoms can activate surface oxygen and the positions of Ov. The Ir/YSZ(111) and Pt/YSZ-Ov(111) are testified as the most stable ones among the NM/YSZ(111) and NM/YSZ-Ov(111) systems, respectively. To further probe their activity and the role of the Ov, the adsorption and dissociation of O2 on Ir/YSZ(111) and Pt/YSZ-Ov(111) are studied and compared. It is found that the Ov can promote the charge transfer from the YSZ to the NM adatoms (∼1 e) which is beneficial to the bond breaking of O2. The Pt/YSZ-Ov(111) exhibits high stability and reactivity for activating O2 molecule, which may be of beneficial to the oxygen reduction reactions (ORR) and initiate a clue for fabricating highly efficient single-metal atom catalysts on YSZ.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b10355

DOI: 10.1021/acs.jpcc.7b10355

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